(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C14H16N2O3S — CID 917060

IUPAC(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)s1
InChIInChI=1S/C14H16N2O3S/c1-8-5-6-9(20-8)7-10-11(17)15-13(19)16(12(10)18)14(2,3)4/h5-7H,1-4H3,(H,15,17,19)/b10-7-
InChIKeyIZXZYAVXAUDDJV-YFHOEESVSA-N
MW292.36 g/mol
LogP2.32
Rot. Bonds1

About (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 917060) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID917060
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)s1
InChIInChI=1S/C14H16N2O3S/c1-8-5-6-9(20-8)7-10-11(17)15-13(19)16(12(10)18)14(2,3)4/h5-7H,1-4H3,(H,15,17,19)/b10-7-
InChIKeyIZXZYAVXAUDDJV-YFHOEESVSA-N
XLogP2.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 886551
(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333999
(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395367
1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 794061
(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5291613
1-[(4-fluorophenyl)methyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2870608
1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6741042
1-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1375989
(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 800792
(4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
CID 141421112
(5Z)-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2173721
(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
CID 1365354

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 917060) is (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)s1.
What is the InChIKey of (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IZXZYAVXAUDDJV-YFHOEESVSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-5-6-9(20-8)7-10-11(17)15-13(19)16(12(10)18)14(2,3)4/h5-7H,1-4H3,(H,15,17,19)/b10-7-.
What are the key properties of (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 292.36 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 917060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).